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Influence of Interatomic Potentials in MD Investigation of Ordering in a-SiC

Published online by Cambridge University Press:  21 March 2011

Xianglong Yuan  and
Linn W. Hobbs
Xianglong Yuan
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
Linn W. Hobbs
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
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Abstract

Molecular dynamics (MD) simulations of a-SiC using several Tersoff potentials have been performed and their influences on structure ordering were studied. It was found that using different potential cutoffs leads to remarkably different structures. An abrupt cutoff at 2.5 Å greatly increases the chemical ordering of a-SiC by disfavoring the formation of Si-Si bonds. In addition, annealing of SiC cascades embedded in β-SiC was simulated, and the final structures were compared. Again, much stronger topological and chemical ordering was observed in the structure modeled with the 2.5 Å potential cutoff.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 650: Symposium R – Microstructural Processes in Irradiated Materials-2000 , 2000 , R3.18
Copyright
Copyright © Materials Research Society 2001

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